ChemSpider 2D Image | (2Z)-3-Fluoro-2-phenyl-2-propen-1-amine | C9H10FN

(2Z)-3-Fluoro-2-phenyl-2-propen-1-amine

  • Molecular FormulaC9H10FN
  • Average mass151.181 Da
  • Monoisotopic mass151.079727 Da
  • ChemSpider ID9789947

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2Z)-3-Fluor-2-phenyl-2-propen-1-amin [German] [ACD/IUPAC Name]
(2Z)-3-Fluoro-2-phenyl-2-propen-1-amine [ACD/IUPAC Name]
(2Z)-3-Fluoro-2-phényl-2-propén-1-amine [French] [ACD/IUPAC Name]
Benzeneethanamine, β-(fluoromethylene)-, (βZ)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 250.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 116.0±11.9 °C
Index of Refraction: 1.535
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.95
Polar Surface Area: 26 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 142.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0982  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.853e+004
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7127.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -4.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9575
   Biowin2 (Non-Linear Model)     :   0.9775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9115  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4097
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7069
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  12.3 Pa (0.0921 mm Hg)
  Log Koa (Koawin est  ): 6.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-007 
       Octanol/air (Koa) model:  5.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.82E-006 
       Mackay model           :  1.95E-005 
       Octanol/air (Koa) model:  4.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7684 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.579 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.460000 E-17 cm3/molecule-sec
      Half-Life =     0.210 Days (at 7E11 mol/cm3)
      Half-Life =      5.037 Hrs
   Fraction sorbed to airborne particulates (phi): 1.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2292
      Log Koc:  3.360 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.756 (BCF = 5.703)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      845.2  hours   (35.22 days)
    Half-Life from Model Lake :       9324  hours   (388.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.298           2.55         1000       
   Water     33.3            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 408 hr

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